[(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate

C19H22FNO7S — CID 163496571

IUPAC[(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate
SMILESC=NC1C(OC(C)=O)[C@@H](Sc2ccc(F)cc2)OC(COC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H22FNO7S/c1-10(22)25-9-15-17(26-11(2)23)16(21-4)18(27-12(3)24)19(28-15)29-14-7-5-13(20)6-8-14/h5-8,15-19H,4,9H2,1-3H3/t15?,16?,17-,18?,19+/m0/s1
InChIKeyCRFZLKINIVXRPX-RFFDILEWSA-N
MW427.45 g/mol
LogP2.14
Rot. Bonds7

About [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate

[(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate (PubChem CID 163496571) has the molecular formula C19H22FNO7S and a molecular weight of 427.45 g/mol. Its IUPAC name is [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate
PubChem CID163496571
Molecular FormulaC19H22FNO7S
Molecular Weight427.45 g/mol
Exact Mass427.11
IUPAC Name[(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate
SMILESC=NC1C(OC(C)=O)[C@@H](Sc2ccc(F)cc2)OC(COC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H22FNO7S/c1-10(22)25-9-15-17(26-11(2)23)16(21-4)18(27-12(3)24)19(28-15)29-14-7-5-13(20)6-8-14/h5-8,15-19H,4,9H2,1-3H3/t15?,16?,17-,18?,19+/m0/s1
InChIKeyCRFZLKINIVXRPX-RFFDILEWSA-N
XLogP2.14
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate (CID 163496571) is [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate is C=NC1C(OC(C)=O)[C@@H](Sc2ccc(F)cc2)OC(COC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate?
The InChIKey is CRFZLKINIVXRPX-RFFDILEWSA-N. The full InChI is InChI=1S/C19H22FNO7S/c1-10(22)25-9-15-17(26-11(2)23)16(21-4)18(27-12(3)24)19(28-15)29-14-7-5-13(20)6-8-14/h5-8,15-19H,4,9H2,1-3H3/t15?,16?,17-,18?,19+/m0/s1.
What are the key properties of [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate?
[(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate has a molecular weight of 427.45 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 163496571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).